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4-pyridyl-cyanoguanidine derivative ID: ALA190041
PubChem CID: 10282741
Max Phase: Preclinical
Molecular Formula: C28H39Cl2N5O7
Molecular Weight: 593.10
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COCCOCCOCCOC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[Cl-]
Standard InChI: InChI=1S/C28H38ClN5O7.ClH/c1-36-16-17-37-18-19-38-20-21-40-28(35)41-23-34-13-10-25(11-14-34)33-27(32-22-30)31-12-4-2-3-5-15-39-26-8-6-24(29)7-9-26;/h6-11,13-14H,2-5,12,15-21,23H2,1H3,(H,31,32);1H
Standard InChI Key: ILEZHACRXZZBKT-UHFFFAOYSA-N
Molfile:
RDKit 2D
42 42 0 0 0 0 0 0 0 0999 V2000
3.6750 -0.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 1.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7000 1.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4167 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7000 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4125 1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 0.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1250 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9792 2.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6917 -0.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4125 2.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5542 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9792 1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5542 3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1292 2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2667 3.5583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
13.8292 3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5542 2.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1167 3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8417 1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4125 1.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4583 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1625 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3083 1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7000 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7333 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0208 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8750 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1542 1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8417 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9792 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5542 1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2667 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 5 1 0
4 3 1 0
5 10 1 0
6 7 1 0
7 9 1 0
8 4 3 0
9 2 1 0
10 14 1 0
11 6 2 0
12 2 2 0
13 2 1 0
14 17 1 0
15 5 2 0
16 12 1 0
17 13 2 0
18 6 1 0
19 22 1 0
20 26 1 0
21 19 1 0
22 24 2 0
23 25 1 0
24 20 1 0
25 20 2 0
26 32 1 0
27 33 1 0
28 35 1 0
29 36 1 0
30 15 1 0
31 18 1 0
32 40 1 0
33 34 1 0
34 29 1 0
35 31 1 0
36 37 1 0
37 28 1 0
38 27 1 0
39 30 1 0
40 42 1 0
41 39 1 0
42 41 1 0
14 16 2 0
23 19 2 0
M CHG 2 1 -1 2 1
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 593.10Molecular Weight (Monoisotopic): 592.2533AlogP: 3.90#Rotatable Bonds: 20Polar Surface Area: 136.54Molecular Species: NEUTRALHBA: 9HBD: 2#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 1.27CX LogP: 0.32CX LogD: 0.32Aromatic Rings: 2Heavy Atoms: 41QED Weighted: 0.04Np Likeness Score: -0.62
References 1. Binderup E, Björkling F, Hjarnaa PV, Latini S, Baltzer B, Carlsen M, Binderup L.. (2005) EB1627: a soluble prodrug of the potent anticancer cyanoguanidine CHS828., 15 (10): [PMID:15863303 ] [10.1016/j.bmcl.2005.03.064 ]